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MMsINC code: MMs02523988

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S-

SMILES:

S(CCC(NC(=O)CCN1C(=O)c2c(cccc2)C1=O)C(=O)[O-])C

InChI:

InChI=1/C16H18N2O5S/c1-24-9-7-12(16(22)23)17-13(19)6-8-18-14(20)10-4-2-3-5-11(10)15(18)21/h2-5,12H,6-9H2,1H3,(H,17,19)(H,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1544 kcal/mol

Physical Properties
Molecular Weight: 349.387 g/mol	logS: -3.43916	SlogP: -0.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0568986	Sterimol/B1: 2.35491	Sterimol/B2: 3.44018	Sterimol/B3: 3.72725
Sterimol/B4: 8.66712	Sterimol/L: 16.8329

Surface and Volume Properties
Accessible surface: 600.811	Positive charged surface: 318.473	Negative charged surface: 282.337	Volume: 314
Hydrophobic surface: 366.252	Hydrophilic surface: 234.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02523987
NIH-ZINC02484855